REMARK Name = BDB005488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.742 -0.638 -0.686 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.854 -0.086 0.244 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.380 -0.491 -0.156 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.799 -0.314 0.226 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -2.433 -1.169 -0.830 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -1.503 -1.611 -1.811 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.713 -2.235 -2.839 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.218 -1.200 -1.301 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.087 -1.294 -1.643 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.841 -1.198 -1.017 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.738 -1.472 0.038 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.303 -1.938 1.401 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.123 -1.375 -0.195 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.618 -1.061 -1.459 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.732 -0.846 -2.507 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.341 -0.464 -4.071 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.357 -0.919 -2.294 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.251 1.144 0.162 0.00 0.00 +0.068 A ATOM 19 N LIG 1 -1.952 1.863 -0.955 0.00 0.00 -0.256 NA ATOM 20 C LIG 1 -2.381 3.147 -1.016 0.00 0.00 +0.131 A ATOM 21 C LIG 1 -3.092 3.767 -0.004 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 -3.595 5.400 -0.146 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -3.384 3.032 1.138 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.962 1.705 1.225 0.00 0.00 +0.027 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.877 -0.188 -0.788 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.391 -1.065 0.098 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.051 -1.215 0.110 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.187 -0.488 -0.688 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.809 0.362 -1.578 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.144 0.548 -1.638 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.739 0.787 -1.802 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.248 -0.055 -0.768 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.494 -2.123 0.996 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.458 -2.959 1.628 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.107 0.839 1.343 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.940 0.249 2.478 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.660 2.183 0.870 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6